(2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate

C18H29NO7S — CID 91172949

IUPAC(2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1(C)C(C)C2(C)CCC1(C)C2.CS(=O)(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H22O2.C5H7NO5S/c1-9-11(2)6-7-12(3,8-11)13(9,4)10(14)15-5;1-12(9,10)11-6-4(7)2-3-5(6)8/h9H,6-8H2,1-5H3;2-3H2,1H3
InChIKeyXDZHOOAIVPCQPS-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.04
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91172949) has the molecular formula C18H29NO7S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91172949
Molecular FormulaC18H29NO7S
Molecular Weight403.50 g/mol
Exact Mass403.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1(C)C(C)C2(C)CCC1(C)C2.CS(=O)(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H22O2.C5H7NO5S/c1-9-11(2)6-7-12(3,8-11)13(9,4)10(14)15-5;1-12(9,10)11-6-4(7)2-3-5(6)8/h9H,6-8H2,1-5H3;2-3H2,1H3
InChIKeyXDZHOOAIVPCQPS-UHFFFAOYSA-N
XLogP2.04
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate (CID 91172949) is (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1(C)C(C)C2(C)CCC1(C)C2.CS(=O)(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XDZHOOAIVPCQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.C5H7NO5S/c1-9-11(2)6-7-12(3,8-11)13(9,4)10(14)15-5;1-12(9,10)11-6-4(7)2-3-5(6)8/h9H,6-8H2,1-5H3;2-3H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) methanesulfonate;methyl 1,2,3,4-tetramethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91172949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).